NORMAL-COORDINATE TREATMENT OF 1-METHYLTHYMINE IN THE CRYSTALLINE STATE - USE OF THE ULTRAVIOLET RESONANCE RAMAN INTENSITIES TO IMPROVE THEVIBRATIONAL FORCE-FIELD

Authors
LAGANT P VERGOTEN G EFREMOV R PETICOLAS WL
Citation
P. Lagant et al., NORMAL-COORDINATE TREATMENT OF 1-METHYLTHYMINE IN THE CRYSTALLINE STATE - USE OF THE ULTRAVIOLET RESONANCE RAMAN INTENSITIES TO IMPROVE THEVIBRATIONAL FORCE-FIELD, Spectrochimica acta. Part A: Molecular spectroscopy, 50(5), 1994, pp. 961-971
Citations number
11
Categorie Soggetti
Spectroscopy
Journal title
Spectrochimica acta. Part A: Molecular spectroscopy → ACNP
ISSN journal
05848539
Volume
50
Issue
5
Year of publication
1994
Pages
961 - 971
Database
ISI
SICI code
0584-8539(1994)50:5<961:NTO1IT>2.0.ZU;2-E
Abstract
A general valence force field for 1-methylthymine (1MeT) in the isolat ed state has been unequivocally determined from the calculation of bot h the frequencies and the relative ultraviolet resonance Raman intensi ties arising from the first lowest lying vibronic transitions. In a se cond step, the normal modes were derived for the crystalline state usi ng the previously determined in-plane force field and an out-of-plane force field was deduced.